SELF-INTERACTION-CORRECTED DENSITY-FUNCTIONAL FORMALISM

被引：7

作者：

BIAGINI, M

机构：

[1] Dipartimento di Fisica, Università di Modena, I-41100 Modena

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.49.2156

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In recent years the self-interaction-corrected (SIC) density-functional formalism has been applied to many physical systems. We discuss the Kohn-Sham-like SIC equations within the framework of the density-functional theory. We prove that in the SIC method the kinetic energy of the noninteracting electron gas T-0[n(up arrow), n(down arrow)] is evaluated erroneously. Since the kinetic energy is, in general, a large part of the total energy, this fact represents a crude approximation in the method and may lead to appreciable errors in the final results.

引用

页码：2156 / 2158

页数：3

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